4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one

C16H22N2O2S — CID 86576609

IUPAC4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCCCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C16H22N2O2S/c1-4-5-8-17-20-15-14(19)10-21-16(15)18-13-7-6-11(2)12(3)9-13/h6-7,9,17-18H,4-5,8,10H2,1-3H3
InChIKeyDKUOERSTICWMOJ-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.52
Rot. Bonds7

About 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one

4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one (PubChem CID 86576609) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one.

Molecular Properties

Compound Name4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one
PubChem CID86576609
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCCCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C16H22N2O2S/c1-4-5-8-17-20-15-14(19)10-21-16(15)18-13-7-6-11(2)12(3)9-13/h6-7,9,17-18H,4-5,8,10H2,1-3H3
InChIKeyDKUOERSTICWMOJ-UHFFFAOYSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-Dimethylanilino)thiophen-3-one
CID 72711038
4-Aminooxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576606
5-(3,4-Dimethylanilino)-4-(ethylaminooxy)thiophen-3-one
CID 86576607
5-(3,4-Dimethylanilino)-4-(propylaminooxy)thiophen-3-one
CID 86576608
4-(Cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576645
4-(Cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576646
4-(Ethylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576647
5-(2-Naphthylamino)-4-(propylaminooxymethyl)thiophen-3-one
CID 86576648
4-(Butylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576649
4-[(Cyclopropylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576685
4-[(Cyclopropylmethylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576686
(2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one
CID 59620170

Frequently Asked Questions

What is the IUPAC name of 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one?
The IUPAC name of 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one (CID 86576609) is 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one.
What is the SMILES notation for 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one?
The canonical SMILES for 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one is CCCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O.
What is the InChIKey of 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one?
The InChIKey is DKUOERSTICWMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-5-8-17-20-15-14(19)10-21-16(15)18-13-7-6-11(2)12(3)9-13/h6-7,9,17-18H,4-5,8,10H2,1-3H3.
What are the key properties of 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one?
4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one has a molecular weight of 306.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one is sourced from PubChem (CID 86576609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).